(17β)-3-Oxoestr-4-En-17-Yl (2-Chloroethyl)Nitrosocarbamate

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Properties Simple | Detailed

Formula C21H29ClN2O4
IUPAC Name [(8r,9s,10r,13s,14s,17s)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] n-(2-chloroethyl)-n-nitroso-carbamate
Molecular Mass 408.919 g·mol−1
Heat of Formation -632.0 ± 16.7 kJ·mol−1
Dipole Moment 2.30 ± 1.08 D
Volume 484.19 Å 3
Surface Area 396.07 Å 2
HOMO Energy -9.88 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,10r,13s,14s,17s)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] n-(2-chloroethyl)-n-nitroso-carbamate
  • [(8r,9s,10r,13s,14s,17s)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] n-(2-chloroethyl)-n-nitrosocarbamate
  • estr-4-en-3-one, 17-[[[(2-chloroethyl)nitrosoamino]carbonyl]oxy]-, (17.beta.)-
  • n-(2-chloroethyl)-n-nitroso-carbamic acid [(8r,9s,10r,13s,14s,17s)-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
  • n-(2-chloroethyl)-n-nitrosocarbamic acid [(8r,9s,10r,13s,14s,17s)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 54025-36-4
InChIKey KTQUNVRSLAGBSY-RRFJAZBJSA-N
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